Mechanistic details for the reaction of methyl acrylate radical anion: a DFT study
Reaction Kinetics, Mechanisms and Catalysis (2019) 128:629–643Hossein Tavakol, Mohammad A Ranjbari, Mohammad Taqi Jafari-Chermahini
In the present work, based on the reported experimental observations, theoretical methods were employed to study the electron-induced reaction of methyl acrylate. Our calculations revealed that two routes are possible among ten proposed pathways for this reaction. In both of these routes, the reaction proceeds via four distinct steps including dimerization, cyclization, methanol elimination, and trimerization. The results showed that the most favorable mechanism proceeds via a stepwise pathway involving dimethyl acrylate radical anion. Finally, structural, kinetics and thermodynamics of both possible paths have been calculated and compare to obtain the most possible route for this reaction.